Molecule

ID:133255

General Information
Structure
MolImage
Molecular Formula
C₆H₁₄CaO₁₂P₂
Molecular Mass
380.193682
Exact Mass
379.95864013
Charge
0
InChI
InChI=1S/C6H14O12P2.Ca/c7-3(1-17-19(11,12)13)5(9)6(10)4(8)2-18-20(14,15)16;/h3,5-7,9-10H,1-2H2,(H2,11,12,13)(H2,14,15,16);
InChIKey
NVCFFLBJQKSSKR-UHFFFAOYSA-N
Canonic Smiles
OC(C(C(C(=O)COP(=O)(O)O)O)O)COP(=O)(O)O.[Ca]
Isomeric Smiles
C(C(C(C(C(=O)COP(=O)(O)O)O)O)O)OP(=O)(O)O.[Ca]
Calculated Properties
JChem
Acid pKa
1.0062538
H Acceptors
10
H Donor
7
LogD (pH = 5.5)
-8.369056
LogD (pH = 7.4)
-10.380598
Log P
-3.514164
Molar Refractivity
59.3076
Polarizability
24.558372
Polar Surface Area
211.28
Rotatable Bonds
9
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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